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Pass modification options from CLI.
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src/ghostly/_cli.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -257,7 +257,7 @@ def run():
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try:
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if args.system is None:
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system = merged.toSystem()._sire_object
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system = modify(system)
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system = modify(system, k_hard.value(), k_soft.value(), args.optimise_angles)
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except Exception as e:
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logger.error(
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f"An error occurred while applying the ghost atom modifications: {e}"

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